2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid

C15H23NO3S — CID 64704900

IUPAC2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1ccccc1OC)C(=O)O
InChIInChI=1S/C15H23NO3S/c1-5-16-15(3,14(17)18)10-11(2)20-13-9-7-6-8-12(13)19-4/h6-9,11,16H,5,10H2,1-4H3,(H,17,18)
InChIKeyQMCXCNGLONVOJP-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.02
Rot. Bonds8

About 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid

2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid (PubChem CID 64704900) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
PubChem CID64704900
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1ccccc1OC)C(=O)O
InChIInChI=1S/C15H23NO3S/c1-5-16-15(3,14(17)18)10-11(2)20-13-9-7-6-8-12(13)19-4/h6-9,11,16H,5,10H2,1-4H3,(H,17,18)
InChIKeyQMCXCNGLONVOJP-UHFFFAOYSA-N
XLogP3.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709839
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711087
ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
CID 64709365
4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64712032
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64704930
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 64702709
2-(ethylamino)-2-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanoic acid
CID 106925088
2-(ethylamino)-4-methoxy-2-methylpentanoic acid
CID 64709074
2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
CID 64710646
(2S)-N-tert-butyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214605
(2S)-N-(ethylcarbamoyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214626

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid (CID 64704900) is 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid is CCNC(C)(CC(C)Sc1ccccc1OC)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid?
The InChIKey is QMCXCNGLONVOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-5-16-15(3,14(17)18)10-11(2)20-13-9-7-6-8-12(13)19-4/h6-9,11,16H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid?
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 64704900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).